Through a solid assessment of parallel computing hardware issues, parallel programming practices, and implementation of key methods, this book enables readers to develop and implement efficient quantum chemistry software capable of utilizing large-scale parallel computers. It addresses specific parallel programming challenges facing quantum chemists not covered in other resources, including message-passing, multi-threading, and parallel computer architectures. The book presents in-depth performance analyses of several quantum chemistry procedures, such as the Hartree-Fock method and Moller-Plesset perturbation theory, and contains many program examples written in the C programming language.
Autorentext
Janssen, Curtis L.; Nielsen, Ida M. B.
Zusammenfassung
An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly covers topics relevant to designing and implementing parallel quantum chemistry programs. Focu
Inhalt
Introduction. Parallel Computer Architectures. Communication via Message-Passing. Multi-Threading.Parallel Performance Evaluation.Parallel Program Design.Two-Electron Integral Evaluation.The Hartree-Fock Method.Second-Order Moller-Plesset Perturbation Theory.Local Moller-Plesset Perturbation Theory. Appendices. Index.